[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C19H22N2O4 — CID 74243546

IUPAC[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(Cc2ccc3c(c2)CCO3)CC(O)C1
InChIInChI=1S/C19H22N2O4/c22-16-12-20(11-14-3-4-17-15(10-14)5-9-25-17)6-7-21(13-16)19(23)18-2-1-8-24-18/h1-4,8,10,16,22H,5-7,9,11-13H2
InChIKeyNDUHEJMEIGRKMO-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds3

About [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 74243546) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID74243546
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(Cc2ccc3c(c2)CCO3)CC(O)C1
InChIInChI=1S/C19H22N2O4/c22-16-12-20(11-14-3-4-17-15(10-14)5-9-25-17)6-7-21(13-16)19(23)18-2-1-8-24-18/h1-4,8,10,16,22H,5-7,9,11-13H2
InChIKeyNDUHEJMEIGRKMO-UHFFFAOYSA-N
XLogP1.53
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 74243546) is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(Cc2ccc3c(c2)CCO3)CC(O)C1.
What is the InChIKey of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is NDUHEJMEIGRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-16-12-20(11-14-3-4-17-15(10-14)5-9-25-17)6-7-21(13-16)19(23)18-2-1-8-24-18/h1-4,8,10,16,22H,5-7,9,11-13H2.
What are the key properties of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 74243546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).